MMsINC Database Search


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MMsINC code: MMs02309672

Type: Neutral
Formula: C₂₀H₁₄O₂

SMILES:

OC(=O)C1c2c(-c3c1cccc3)c(ccc2)-c1ccccc1

InChI:

InChI=1/C20H14O2/c21-20(22)19-16-10-5-4-9-15(16)18-14(11-6-12-17(18)19)13-7-2-1-3-8-13/h1-12,19H,(H,21,22)/t19-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=101.302 kcal/mol

Physical Properties
Molecular Weight: 286.33 g/mol	logS: -6.26547	SlogP: 4.5505	Reactive groups: 0

Topological Properties
Globularity: 0.0857509	Sterimol/B1: 3.13076	Sterimol/B2: 3.35329	Sterimol/B3: 4.88834
Sterimol/B4: 6.89903	Sterimol/L: 13.5376

Surface and Volume Properties
Accessible surface: 498.752	Positive charged surface: 272.471	Negative charged surface: 215.499	Volume: 280.125
Hydrophobic surface: 417.967	Hydrophilic surface: 80.785

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules

MMs02309673
NCID-ZINC01673911